smutao / LModeA-nano

Related projects ⓘ

Alternatives and complementary repositories for LModeA-nano

• smutao / PyVibMS
  A PyMOL plugin for visualizing vibrations in molecules and solids
  ☆40Updated last month
• zorkzou / UniMoVib
  a unified interface for molecular harmonic vibrational frequency calculations
  ☆30Updated 3 months ago
• JoshuaSBrown / QC_Tools
  This small repository provides functionality for calculating the charge transfer integrals between two molecules.
  ☆29Updated last year
• ltalirz / atomistic-software
  Tracking citations of atomistic simulation engines
  ☆19Updated last week
• CSIprinceton / workshop-july-2022
  Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022
  ☆50Updated 2 years ago
• Liu-group / AutoSolvate
  Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules
  ☆48Updated 2 months ago
• XinChenQC / MEPplot
  A GUI program for plotting Minimal energy path on potential energy surface.
  ☆34Updated 3 years ago
• LePingKYXK / Velocity-ACF
  Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).
  ☆20Updated last year
• abelcarreras / posym
  Point symmetry analysis tool for theoretical chemistry objects
  ☆17Updated 2 months ago
• itamblyn / scripts
  ☆17Updated 6 years ago
• Andrew-S-Rosen / mof_screen
  High-throughput DFT of MOFs using ASE/VASP
  ☆25Updated last year
• shivupa / QMMM_study_group
  QM/MM Study Group
  ☆13Updated 5 years ago
• i-pi / tutorials-schools
  ☆13Updated 3 years ago
• molmod / yaff
  Yaff is yet another force-field code
  ☆31Updated 2 years ago
• grimme-lab / CPCM-X
  Extended conductor-like polarizable continuum solvation model
  ☆18Updated last month
• BingqingCheng / MLP-highP-H
  ☆17Updated 3 years ago
• JunboLu / CP2K_kit
  ☆13Updated 2 years ago
• PabloPiaggi / EnvironmentFinder
  Tool for finding atomic environments in crystal structures
  ☆21Updated 4 months ago
• ReactionMechanismGenerator / AutoTST
  AutoTST: A framework to perform automated transition state theory calculations
  ☆33Updated 3 months ago
• jaimergp / easymecp
  Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian
  ☆17Updated 3 years ago
• fevangelista / vmd_cube
  A Python script for rendering cube files generated by Psi4
  ☆16Updated 5 months ago
• kjappelbaum / ml_molsim
  Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
  ☆24Updated 10 months ago
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆25Updated last month
• r2stanton / pyrovskite
  A software package for the high throughput construction, analysis, and featurization of two- and three-dimensional perovskite systems.
  ☆23Updated 2 months ago
• atomistic-ml / ani-1xnr
  Machine learning interatomic potential for condensed-phase reactive chemistry
  ☆16Updated 5 months ago
• andreagrisafi / SALTED
  Symmetry-Adapted Learning of Three-dimensional Electron Densities
  ☆31Updated this week
• velocirobbie / make-graphitics
  ☆39Updated 4 years ago
• dilkins / TENSOAP
  Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)
  ☆19Updated 3 months ago
• AmYingLi / GA4AMOEBA
  Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form
  ☆11Updated 6 years ago
• lanl / NEXMD
  ☆26Updated 9 months ago